JOURNAL ARTICLE

Computational screening of single-atom transition metals on boron-rich boron nitride nanosheets for efficient hydrogen evolution catalysis in all pH range.

  • Published In: Journal of Chemical Physics, 2024, v. 161, n. 14. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Wei, Yuhua; Gao, Feng; Yuan, Jiantao; Xie, Hao; Xiao, Duo; Zhang, Hui; Wang, Yin; Ren, Wei 3 of 3

Abstract

This article focuses on the theoretical design and evaluation of single-atom catalysts (SACs) composed of 3d, 4d, and 5d transition metal (TM) atoms supported on two-dimensional (2D) boron nitride (B–N) monolayers—specifically B₂N, B₅N₃, and B₇N₅—for the electrocatalytic hydrogen evolution reaction (HER). Using first-principles density functional theory (DFT) calculations, the study identifies stable TM@B–N systems with metallic characteristics that enhance HER catalytic activity across a wide pH range. Notably, Co-, Ti-, V-, Ru-, and Zr-embedded B₂N show high activity under acidic conditions, while Hf@B₂N and V@B₅N₃ exhibit promising catalytic performance under acidic, neutral, and alkaline environments. These findings suggest cost-effective and efficient SAC candidates for practical hydrogen production applications.

Additional Information

  • Source:Journal of Chemical Physics. 2024/10, Vol. 161, Issue 14, p1
  • Document Type:Article
  • Subject Area:Chemistry
  • Publication Date:2024
  • ISSN:0021-9606
  • DOI:10.1063/5.0226662
  • Accession Number:180250729
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